N,N-dimethyl-4-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 438240
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)CCC(=O)N(C)C)CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C29H36N4O3/c1-31(2)28(34)12-13-29(35)33-17-14-24(15-18-33)36-25-9-4-7-22(19-25)20-32(3)21-23-8-5-11-27-26(23)10-6-16-30-27/h4-11,16,19,24H,12-15,17-18,20-21H2,1-3H3
• InChIKey: RGVSFWJGKPPMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide
• 别名: N,N-dimethyl-4-[4-(3-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79197085
• LogD (pH = 7.4): 0.8457351
• Log P: 2.3580718
• 摩尔折射率: 141.829 cm^3
• 极化性: 56.220215 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.01
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9